Argonne National Laboratory is using its exascale supercomputers and artificial intelligence to simulate how carbon behaves ...

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

This research area employs molecular dynamics (MD) simulations to unravel the intricate behaviour of molecules at the juncture between vapour and liquid phases. MD simulations provide atomistic ...

Interfacial tension, defined as the energy required to create an interface between two immiscible phases, is pivotal in understanding and controlling processes in fields ranging from petroleum ...

Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...

Researchers at the Center for Computational Sciences, University of Tsukuba, have developed an accessible platform to overcome the limitations of conventional static docking simulations, offering new ...

At the center of this effort is the Expanse system at the San Diego Supercomputer Center (SDSC), part of UC San Diego’s School of Computing, Information and Data Sciences. Supported by U.S. National ...